3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile

C16H22N2O2 — CID 94698512

IUPAC3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile
SMILESCOc1ccc(C2CCN(CCC#N)CC2)cc1OC
InChIInChI=1S/C16H22N2O2/c1-19-15-5-4-14(12-16(15)20-2)13-6-10-18(11-7-13)9-3-8-17/h4-5,12-13H,3,6-7,9-11H2,1-2H3
InChIKeyGGDHQOYUJOTCSH-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.80
Rot. Bonds5

About 3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile

3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile (PubChem CID 94698512) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile
PubChem CID94698512
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile
SMILESCOc1ccc(C2CCN(CCC#N)CC2)cc1OC
InChIInChI=1S/C16H22N2O2/c1-19-15-5-4-14(12-16(15)20-2)13-6-10-18(11-7-13)9-3-8-17/h4-5,12-13H,3,6-7,9-11H2,1-2H3
InChIKeyGGDHQOYUJOTCSH-UHFFFAOYSA-N
XLogP2.80
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-aminophenyl)piperidin-1-yl]propanenitrile
CID 89306197
5-[4-(4-methoxyphenyl)piperidin-1-yl]pentanenitrile
CID 71985476
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
1-tert-butyl-4-(3,4-dimethoxyphenyl)piperidine
CID 58980319
4-(3-methoxy-4-propan-2-ylphenyl)-1-(3-methylbutyl)piperidine
CID 176934813
3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856379
(3R,4R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-4-carbonitrile
CID 10016905
3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile
CID 3859836
(3R,5R)-2-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazolidine-5-carbonitrile
CID 10062586
3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile
CID 69080468
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine
CID 69345184
4-(4-methoxy-3-methylphenyl)-1-methylpiperidine
CID 143502114

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile (CID 94698512) is 3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile is COc1ccc(C2CCN(CCC#N)CC2)cc1OC.
What is the InChIKey of 3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile?
The InChIKey is GGDHQOYUJOTCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-19-15-5-4-14(12-16(15)20-2)13-6-10-18(11-7-13)9-3-8-17/h4-5,12-13H,3,6-7,9-11H2,1-2H3.
What are the key properties of 3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile?
3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile has a molecular weight of 274.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethoxyphenyl)piperidin-1-yl]propanenitrile is sourced from PubChem (CID 94698512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).